247839 -OEChem-10051719113D 57 60 0 1 0 0 0 0 0999 V2000 0.4289 2.0972 1.4003 O 0 0 0 0 0 0 0 0 0 0 0 0 5.6637 0.0160 0.4955 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8815 0.5659 -1.2910 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4879 -0.9735 -0.3447 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4338 0.1934 0.0010 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1134 -0.8637 0.3302 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5707 0.4570 -0.1419 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.0471 0.6166 0.4078 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7835 1.4908 -0.5106 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3547 1.7030 0.0372 C 0 0 2 0 0 0 0 0 0 0 0 0 3.6797 -0.2536 -0.8003 C 0 0 2 0 0 0 0 0 0 0 0 0 2.3482 -2.2088 -0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7578 -2.0758 -0.0309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7474 -1.7794 -0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1650 -1.9722 0.5666 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.8439 -0.6759 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7711 0.2993 1.5110 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6909 1.8301 -0.3270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1162 0.8688 1.9318 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9474 0.4414 -0.4094 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2030 1.8806 -0.2068 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0677 -0.6644 -0.4402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9260 -3.2744 0.2753 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7930 0.5974 -0.7205 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3029 1.6842 -1.1795 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3006 -0.9533 -1.4321 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2357 -0.8518 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6737 0.3475 -1.2349 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7293 1.4665 -1.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4079 2.3504 -0.2419 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0789 2.5488 -0.5077 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5227 -0.0873 -1.8751 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9908 -3.0808 -0.6545 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3692 -2.4775 0.9643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2770 -2.9888 0.3418 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8239 -2.1785 -1.1227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5024 -2.0930 0.1514 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9948 -2.2795 -1.5208 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0654 -1.9240 1.6595 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3665 -0.5472 1.8683 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3469 1.2090 1.7171 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8838 0.3319 2.1462 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4379 1.7881 -1.3959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 2.7740 0.0509 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 0.2047 2.4940 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8500 1.8988 2.1891 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1300 0.7098 2.3194 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5862 2.7090 -0.8128 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5287 2.0337 0.8267 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6218 -1.5698 -0.6577 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0719 -3.4256 -0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3717 -4.1385 0.6589 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9057 -3.2794 0.7652 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9684 2.9047 1.4472 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3360 1.4609 -2.2488 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5769 2.4735 -0.9803 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2923 2.0331 -0.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 54 1 0 0 0 0 2 20 2 0 0 0 0 3 24 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 12 1 0 0 0 0 4 26 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 13 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 28 1 0 0 0 0 8 16 1 0 0 0 0 8 18 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 29 1 0 0 0 0 9 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 20 1 0 0 0 0 11 32 1 0 0 0 0 12 14 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 15 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 23 1 0 0 0 0 15 39 1 0 0 0 0 16 22 2 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 21 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 25 1 0 0 0 0 21 24 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 25 57 1 0 0 0 0 M END > DB00253 > drugbank > PUBCHEM > https://pubchem.ncbi.nlm.nih.gov/rest/pug/compound/inchikey/GZENKSODFLBBHQ-ILSZZQPISA-N/SDF?record_type=3d > [H][C@@]12CC[C@H](C(C)=O)[C@@]1(C)C[C@H](O)[C@@]1([H])[C@@]2([H])C[C@H](C)C2=CC(=O)CC[C@]12C > InChI=1S/C22H32O3/c1-12-9-15-17-6-5-16(13(2)23)22(17,4)11-19(25)20(15)21(3)8-7-14(24)10-18(12)21/h10,12,15-17,19-20,25H,5-9,11H2,1-4H3/t12-,15-,16+,17-,19-,20+,21-,22+/m0/s1 > GZENKSODFLBBHQ-ILSZZQPISA-N > C22H32O3 > 344.4877 > 344.23514489 > 3 > 57 > 5.501373237247435e-08 > 39.94255490413991 > 1 > 1 > 0 > 1 > (1S,3aS,3bS,5S,9aR,9bS,10S,11aS)-1-acetyl-10-hydroxy-5,9a,11a-trimethyl-1H,2H,3H,3aH,3bH,4H,5H,7H,8H,9H,9aH,9bH,10H,11H,11aH-cyclopenta[a]phenanthren-7-one > 3.06 > 3.1268587000000005 > -4.01 > 0 > 0 > 4 > 0 > 19.44380305973398 > 18.365643602690426 > -0.2594916957742938 > 54.37 > 98.84639999999999 > 1 > 1 > 3.37e-02 g/l > biotin > 0 $$$$